ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide

C17H35IN2O2 — CID 3066335

IUPACethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide
SMILESCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[I-]
InChIInChI=1S/C17H35N2O2.HI/c1-4-6-7-8-9-10-11-14-19(3)15-12-18(13-16-19)17(20)21-5-2;/h4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyXTBJGAYATLTZNJ-UHFFFAOYSA-M
MW426.38 g/mol
LogP0.66
Rot. Bonds9

About ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide

ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide (PubChem CID 3066335) has the molecular formula C17H35IN2O2 and a molecular weight of 426.38 g/mol. Its IUPAC name is ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide.

Molecular Properties

Compound Nameethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide
PubChem CID3066335
Molecular FormulaC17H35IN2O2
Molecular Weight426.38 g/mol
Exact Mass426.17
IUPAC Nameethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide
SMILESCCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[I-]
InChIInChI=1S/C17H35N2O2.HI/c1-4-6-7-8-9-10-11-14-19(3)15-12-18(13-16-19)17(20)21-5-2;/h4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyXTBJGAYATLTZNJ-UHFFFAOYSA-M
XLogP0.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-4-tetradecylpiperazin-4-ium-1-carboxylate bromide
CID 24842338
ethyl 4-decyl-4-prop-2-ynylpiperazin-4-ium-1-carboxylate
CID 3030275
N,N-diethyl-4-methyl-4-tetradecylpiperazin-4-ium-1-carboxamide
CID 3030329
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
1,4-dimethyl-1-tetracosylpiperazin-1-ium
CID 68978139
1-dodecyl-1,4-dimethylpiperazin-1-ium
CID 68979496
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24945818
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
CID 24945734
4-butyl-1-hexyl-1-methylpiperazin-1-ium
CID 171634022
ethyl azetidine-1-carboxylate
CID 14088501
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide?
The IUPAC name of ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide (CID 3066335) is ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide.
What is the SMILES notation for ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide?
The canonical SMILES for ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide is CCCCCCCCC[N+]1(C)CCN(C(=O)OCC)CC1.[I-].
What is the InChIKey of ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide?
The InChIKey is XTBJGAYATLTZNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H35N2O2.HI/c1-4-6-7-8-9-10-11-14-19(3)15-12-18(13-16-19)17(20)21-5-2;/h4-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide?
ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide has a molecular weight of 426.38 g/mol, XLogP of 0.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-nonylpiperazin-4-ium-1-carboxylate iodide is sourced from PubChem (CID 3066335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).